CAS RN: 1380392-05-1

Pyrrolo[1,2-a]quinoxalin-4(5H)-one,5-[3-[4-(4-chlorophenyl)-1-piperidinyl]propyl]-

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8 package records2 with current stock2 grade groups
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  • Product code: starshine_CAS1380392-05-1
  • Purity/Analytical Methods: >99.0%
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1380392-05-1 / 5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one

Standard CAS: 1380392-05-1 Multi CAS: No

Basic Information

CAS
1380392-05-1
Multi CAS
No
Molecular Formula
C25H26ClN3O
Molecular Weight
419.900000
Exact Mass
419.176440
SMILES
C1CN(CCC1C2=CC=C(C=C2)Cl)CCCN3C4=CC=CC=C4N5C=CC=C5C3=O
InChI
InChI=1S/C25H26ClN3O/c26-21-10-8-19(9-11-21)20-12-17-27(18-13-20)14-4-16-29-23-6-2-1-5-22(23)28-15-3-7-24(28)25(29)30/h1-3,5-11,15,20H,4,12-14,16-18H2
InChIKey
WOSMCMULWWHMIV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
19
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
123.65
TPSA
29.65

LogP / Solubility

WLOGP
5.18
MLOGP
4.58
XLogP3
5
Consensus LogP
4.92
Log S (ESOL)
-5.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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